N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide

C24H28N2O4S — CID 68763606

IUPACN-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide
SMILESCOCC#Cc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C)C#CCOC)cc2c1
InChIInChI=1S/C24H28N2O4S/c1-17-13-20(15-19-14-18(9-7-11-28-4)16-25-21(17)19)30-23(31-6)22(27)26-24(2,3)10-8-12-29-5/h13-16,23H,11-12H2,1-6H3,(H,26,27)
InChIKeyGUXKVCZRMPXANE-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.15
Rot. Bonds7

About N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide

N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide (PubChem CID 68763606) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide
PubChem CID68763606
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC NameN-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide
SMILESCOCC#Cc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C)C#CCOC)cc2c1
InChIInChI=1S/C24H28N2O4S/c1-17-13-20(15-19-14-18(9-7-11-28-4)16-25-21(17)19)30-23(31-6)22(27)26-24(2,3)10-8-12-29-5/h13-16,23H,11-12H2,1-6H3,(H,26,27)
InChIKeyGUXKVCZRMPXANE-UHFFFAOYSA-N
XLogP3.15
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide?
The IUPAC name of N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide (CID 68763606) is N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide is COCC#Cc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C)C#CCOC)cc2c1.
What is the InChIKey of N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide?
The InChIKey is GUXKVCZRMPXANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-17-13-20(15-19-14-18(9-7-11-28-4)16-25-21(17)19)30-23(31-6)22(27)26-24(2,3)10-8-12-29-5/h13-16,23H,11-12H2,1-6H3,(H,26,27).
What are the key properties of N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide?
N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide has a molecular weight of 440.57 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 68763606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).